N-methyl-3-phenyl-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 669270
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2cscc2)C)cc(c1)c1ccccc1
• Canonical SMILES: O=C(c1cc(cc(c1)n1cnnn1)c1ccccc1)N(Cc1ccsc1)C
• InChI: InChI=1S/C20H17N5OS/c1-24(12-15-7-8-27-13-15)20(26)18-9-17(16-5-3-2-4-6-16)10-19(11-18)25-14-21-22-23-25/h2-11,13-14H,12H2,1H3
• InChIKey: UBTCEFPXRWJZMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-phenyl-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-phenyl-5-(1,2,3,4-tetrazol-1-yl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: N-methyl-5-(1H-tetrazol-1-yl)-N-(3-thienylmethyl)-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4608028
• LogD (pH = 7.4): 3.460803
• Log P: 3.460803
• 摩尔折射率: 108.7193 cm^3
• 极化性: 41.359882 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.87
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5